WINTER MODELING 2015
Italia
ORGANIZING COMMITTEE
Vincenzo Barone (Chair)Giordano ManciniDimitrios SkouterisMonica Sanna (Secretary)
Scientific Secretary
INVITED SPEAKERS
Sterfano Baroni, Scuola Internazionale Superiore di Studi AvanzatiChiara Cappelli, Scuola Normale SuperioreMichael A. Robb, Imperial College London Francesco Zerbetto, Università di Bologna
Scientific Program
Friday 18 December 2015
9.15 Registration
10.15 Conference opening
Chair: Mauro Stener, 1 St Session
10.25 Stefano BaroniA multi-scale protocol for simulating the color optical properties of complex molecular species in solution
11.05 Cristiana Di ValentinCharge Carriers Separation at the Graphene/TiO2 Interface
11.20 Ana B. Muñoz-GarcíaDye-electrode interfacial features in p-type photoelectrochemical cells: a quantum chemical perspective
11.35 Giovanni Talarico New polymerization catalysts discovered by high throughput screening techniques: a further challenge for computational methods
11.50 Emilia SiciliaOrganoiridium (III) catalysts as anticancer agents with a new mechanism of action. Some indications from DFT calculations
12.05 Francesco ZerbettoLiving cells as soft matter
12.45 Conference Lunch
Chair: Orlando Crescenzi, 2nd Session
14.30 Michael A. RobbElectron and Nuclear Dynamics Driven by a Coherent Superposition of Electronic Wavefunctions
15.10 Cristina PuzzariniQuantum Chemistry Meets Spectroscopy for Astrochemistry: Increasing Complexity toward Prebiotic Molecules
15.25 Nicola TasinatoModeling the adsorption of glycolaldehyde over titanium dioxide by coupling quantum chemical calculations and DRIFT spectroscopy
15.40 Alberto BaiardiDVR-based approaches for the simulation of vibronic spectra of flexible systems
15.55 Maria Cristina MenzianiUnderstanding Protein–Nanoparticle Interaction by Computational Simulations
16.10 Coffee Break
Chair: Maurizio Casarin, 3rd Session
16.40 Chiara CappelliTowards a Reliable Virtual Modeling of Chiroptical Properties and Spectroscopies
17.20 Mirco ZerbettoConformational Mobility in Monolayer-Protected Nanoparticles: from Torsional Free Energy Profiles to NMR Relaxation
17.35 Claudio GrecoTheoretical investigation of the Spectroscopic properties of Europium complexes
17.50 Stefano CapraseccaExcitonic states and plasmonics: a multiscale approach
18.05 Christian Silvio PomelliThe mechanism of the aerobic oxidation of aldehydes catalyzed by N-heterocyclic carbenes
18.20 Conclusions